methyl 2,4-dichloro-5-(2-oxopyrrolidin-1-yl)sulfonylbenzoate

C12H11Cl2NO5S — CID 2994166

IUPACmethyl 2,4-dichloro-5-(2-oxopyrrolidin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCC2=O)c(Cl)cc1Cl
InChIInChI=1S/C12H11Cl2NO5S/c1-20-12(17)7-5-10(9(14)6-8(7)13)21(18,19)15-4-2-3-11(15)16/h5-6H,2-4H2,1H3
InChIKeyPNZKINYMIXXSQV-UHFFFAOYSA-N
MW352.20 g/mol
LogP2.09
Rot. Bonds3

About methyl 2,4-dichloro-5-(2-oxopyrrolidin-1-yl)sulfonylbenzoate

methyl 2,4-dichloro-5-(2-oxopyrrolidin-1-yl)sulfonylbenzoate (PubChem CID 2994166) has the molecular formula C12H11Cl2NO5S and a molecular weight of 352.20 g/mol. Its IUPAC name is methyl 2,4-dichloro-5-(2-oxopyrrolidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2,4-dichloro-5-(2-oxopyrrolidin-1-yl)sulfonylbenzoate
PubChem CID2994166
Molecular FormulaC12H11Cl2NO5S
Molecular Weight352.20 g/mol
Exact Mass350.97
IUPAC Namemethyl 2,4-dichloro-5-(2-oxopyrrolidin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCC2=O)c(Cl)cc1Cl
InChIInChI=1S/C12H11Cl2NO5S/c1-20-12(17)7-5-10(9(14)6-8(7)13)21(18,19)15-4-2-3-11(15)16/h5-6H,2-4H2,1H3
InChIKeyPNZKINYMIXXSQV-UHFFFAOYSA-N
XLogP2.09
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2,4-dichloro-5-(pyrrolidin-1-ylsulfonyl)benzoate
CID 767113
2,4-Dichloro-5-(diethylsulfamoyl)benzoic acid
CID 767908
5-(1-Azepanylsulfonyl)-2,4-dichlorobenzoic acid
CID 1070093
Methyl 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2843192
Methyl 4-chloro-3-[(diethylamino)sulfonyl]benzoate
CID 797030
Ethyl 4-chloro-3-(pyrrolidin-1-ylsulfonyl)benzoate
CID 6462758
(2-Oxo-2-piperidin-1-ylethyl) 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 2352454
Methyl 4-chloro-3-(1-pyrrolidinylsulfonyl)benzoate
CID 2985759
Methyl 2-chloro-5-(piperidine-1-sulfonyl)benzoate
CID 796345
Ethyl 2,4-dichloro-5-sulfamoylbenzoate
CID 828300
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 2,4-dichloro-5-sulfamoylbenzoate
CID 4278438
2,4-Dichloro-5-(piperidin-1-ylsulfonyl)benzoic acid
CID 767909

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dichloro-5-(2-oxopyrrolidin-1-yl)sulfonylbenzoate?
The IUPAC name of methyl 2,4-dichloro-5-(2-oxopyrrolidin-1-yl)sulfonylbenzoate (CID 2994166) is methyl 2,4-dichloro-5-(2-oxopyrrolidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for methyl 2,4-dichloro-5-(2-oxopyrrolidin-1-yl)sulfonylbenzoate?
The canonical SMILES for methyl 2,4-dichloro-5-(2-oxopyrrolidin-1-yl)sulfonylbenzoate is COC(=O)c1cc(S(=O)(=O)N2CCCC2=O)c(Cl)cc1Cl.
What is the InChIKey of methyl 2,4-dichloro-5-(2-oxopyrrolidin-1-yl)sulfonylbenzoate?
The InChIKey is PNZKINYMIXXSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO5S/c1-20-12(17)7-5-10(9(14)6-8(7)13)21(18,19)15-4-2-3-11(15)16/h5-6H,2-4H2,1H3.
What are the key properties of methyl 2,4-dichloro-5-(2-oxopyrrolidin-1-yl)sulfonylbenzoate?
methyl 2,4-dichloro-5-(2-oxopyrrolidin-1-yl)sulfonylbenzoate has a molecular weight of 352.20 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dichloro-5-(2-oxopyrrolidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 2994166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).